(4S,5S)-4-hydroxy-4,6,6-trimethyl-5-[(3-methylfuran-2-yl)methyl]cyclohex-2-en-1-one

C15H20O3 — CID 25243607

IUPAC(4S,5S)-4-hydroxy-4,6,6-trimethyl-5-[(3-methylfuran-2-yl)methyl]cyclohex-2-en-1-one
SMILESCc1ccoc1C[C@H]1C(C)(C)C(=O)C=C[C@]1(C)O
InChIInChI=1S/C15H20O3/c1-10-6-8-18-11(10)9-12-14(2,3)13(16)5-7-15(12,4)17/h5-8,12,17H,9H2,1-4H3/t12-,15-/m0/s1
InChIKeyRLXSZXRYNPKOJQ-WFASDCNBSA-N
MW248.32 g/mol
LogP2.66
Rot. Bonds2

About (4S,5S)-4-hydroxy-4,6,6-trimethyl-5-[(3-methylfuran-2-yl)methyl]cyclohex-2-en-1-one

(4S,5S)-4-hydroxy-4,6,6-trimethyl-5-[(3-methylfuran-2-yl)methyl]cyclohex-2-en-1-one (PubChem CID 25243607) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (4S,5S)-4-hydroxy-4,6,6-trimethyl-5-[(3-methylfuran-2-yl)methyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S,5S)-4-hydroxy-4,6,6-trimethyl-5-[(3-methylfuran-2-yl)methyl]cyclohex-2-en-1-one
PubChem CID25243607
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(4S,5S)-4-hydroxy-4,6,6-trimethyl-5-[(3-methylfuran-2-yl)methyl]cyclohex-2-en-1-one
SMILESCc1ccoc1C[C@H]1C(C)(C)C(=O)C=C[C@]1(C)O
InChIInChI=1S/C15H20O3/c1-10-6-8-18-11(10)9-12-14(2,3)13(16)5-7-15(12,4)17/h5-8,12,17H,9H2,1-4H3/t12-,15-/m0/s1
InChIKeyRLXSZXRYNPKOJQ-WFASDCNBSA-N
XLogP2.66
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-hydroxy-4,6,6-trimethyl-5-[(3-methylfuran-2-yl)methyl]cyclohex-2-en-1-one?
The IUPAC name of (4S,5S)-4-hydroxy-4,6,6-trimethyl-5-[(3-methylfuran-2-yl)methyl]cyclohex-2-en-1-one (CID 25243607) is (4S,5S)-4-hydroxy-4,6,6-trimethyl-5-[(3-methylfuran-2-yl)methyl]cyclohex-2-en-1-one.
What is the SMILES notation for (4S,5S)-4-hydroxy-4,6,6-trimethyl-5-[(3-methylfuran-2-yl)methyl]cyclohex-2-en-1-one?
The canonical SMILES for (4S,5S)-4-hydroxy-4,6,6-trimethyl-5-[(3-methylfuran-2-yl)methyl]cyclohex-2-en-1-one is Cc1ccoc1C[C@H]1C(C)(C)C(=O)C=C[C@]1(C)O.
What is the InChIKey of (4S,5S)-4-hydroxy-4,6,6-trimethyl-5-[(3-methylfuran-2-yl)methyl]cyclohex-2-en-1-one?
The InChIKey is RLXSZXRYNPKOJQ-WFASDCNBSA-N. The full InChI is InChI=1S/C15H20O3/c1-10-6-8-18-11(10)9-12-14(2,3)13(16)5-7-15(12,4)17/h5-8,12,17H,9H2,1-4H3/t12-,15-/m0/s1.
What are the key properties of (4S,5S)-4-hydroxy-4,6,6-trimethyl-5-[(3-methylfuran-2-yl)methyl]cyclohex-2-en-1-one?
(4S,5S)-4-hydroxy-4,6,6-trimethyl-5-[(3-methylfuran-2-yl)methyl]cyclohex-2-en-1-one has a molecular weight of 248.32 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-hydroxy-4,6,6-trimethyl-5-[(3-methylfuran-2-yl)methyl]cyclohex-2-en-1-one is sourced from PubChem (CID 25243607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).